NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
488068 |
2rr0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rr0
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 321
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 53.571
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0197
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.114 0.024 15 0 "[ . 1 . 2]"
1 3 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.077 0.014 20 0 "[ . 1 . 2]"
1 6 ILE 0.119 0.034 16 0 "[ . 1 . 2]"
1 7 SER 0.095 0.034 2 0 "[ . 1 . 2]"
1 8 ASN 0.052 0.034 2 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.031 0.011 16 0 "[ . 1 . 2]"
1 11 GLN 1.341 0.124 4 0 "[ . 1 . 2]"
1 12 ASN 0.890 0.051 5 0 "[ . 1 . 2]"
1 13 ASP 0.451 0.124 4 0 "[ . 1 . 2]"
1 14 ALA 0.199 0.028 16 0 "[ . 1 . 2]"
1 15 THR 0.006 0.006 1 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASP 0.238 0.088 10 0 "[ . 1 . 2]"
1 19 GLN 0.059 0.044 17 0 "[ . 1 . 2]"
1 20 ILE 0.006 0.005 2 0 "[ . 1 . 2]"
1 21 GLY 0.006 0.005 2 0 "[ . 1 . 2]"
1 22 GLU 0.054 0.022 10 0 "[ . 1 . 2]"
1 23 PHE 0.044 0.044 17 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.012 0.012 4 0 "[ . 1 . 2]"
1 26 ILE 0.006 0.006 1 0 "[ . 1 . 2]"
1 27 CYS 0.151 0.028 16 0 "[ . 1 . 2]"
1 28 MET 0.020 0.010 3 0 "[ . 1 . 2]"
1 29 PRO 0.020 0.010 3 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.109 0.033 6 0 "[ . 1 . 2]"
1 34 VAL 0.109 0.033 6 0 "[ . 1 . 2]"
1 35 TYR 0.227 0.104 13 0 "[ . 1 . 2]"
1 36 CYS 0.012 0.012 4 0 "[ . 1 . 2]"
1 37 GLU 0.261 0.043 2 0 "[ . 1 . 2]"
1 38 ILE 0.138 0.024 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 VAL H 4.000 . 6.000 2.860 2.142 3.570 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL HA 1 3 ASN H 2.400 . 2.900 2.256 2.146 2.869 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 2 VAL HB 2.400 . 2.600 2.600 2.541 2.624 0.024 15 0 "[ . 1 . 2]" 1
4 1 2 VAL HA 1 2 VAL QG 3.000 . 3.500 2.150 2.037 2.335 . 0 0 "[ . 1 . 2]" 1
5 1 3 ASN QB 1 3 ASN HD22 3.000 . 3.500 3.213 3.210 3.214 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN H 1 3 ASN HD22 4.000 . 6.000 5.315 4.007 5.993 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLU HA 1 5 CYS H 4.000 . 6.000 3.437 2.905 3.572 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU HB2 4.000 . 6.000 2.595 2.220 3.674 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU HG3 1 23 PHE QE 4.000 . 6.000 3.501 1.995 5.150 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU HG3 1 5 CYS H 4.000 . 6.000 4.645 3.594 5.986 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU H 1 4 GLU HG2 4.000 . 6.000 4.169 2.003 4.958 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU HG2 1 23 PHE QE 4.000 . 6.000 3.504 2.153 4.726 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU H 1 5 CYS H 4.000 . 6.000 2.250 1.975 2.700 . 0 0 "[ . 1 . 2]" 1
14 1 5 CYS HA 1 8 ASN H 4.000 . 6.000 3.313 3.039 3.659 . 0 0 "[ . 1 . 2]" 1
15 1 5 CYS HB3 1 7 SER H 4.000 . 6.000 5.669 4.614 6.014 0.014 20 0 "[ . 1 . 2]" 1
16 1 5 CYS HB2 1 7 SER H 4.000 . 6.000 5.897 5.503 6.012 0.012 4 0 "[ . 1 . 2]" 1
17 1 5 CYS HA 1 6 ILE H 4.000 . 5.000 2.891 2.311 3.111 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS H 1 5 CYS HB3 4.000 . 5.000 3.651 3.503 3.844 . 0 0 "[ . 1 . 2]" 1
19 1 5 CYS HB3 1 6 ILE H 4.000 . 6.000 4.375 4.136 4.511 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 5 CYS HB2 4.000 . 5.000 2.482 2.235 2.774 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS HB2 1 6 ILE H 4.000 . 6.000 4.137 3.954 4.449 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 6 ILE H 4.000 . 6.000 2.786 1.995 3.766 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS HA 1 7 SER H 4.000 . 6.000 3.907 3.404 4.343 . 0 0 "[ . 1 . 2]" 1
24 1 6 ILE HA 1 8 ASN H 4.000 . 6.000 4.479 4.039 4.898 . 0 0 "[ . 1 . 2]" 1
25 1 6 ILE H 1 6 ILE MD 4.000 . 6.000 4.314 3.257 4.608 . 0 0 "[ . 1 . 2]" 1
26 1 6 ILE HA 1 7 SER H 4.000 . 6.000 3.481 3.042 3.534 . 0 0 "[ . 1 . 2]" 1
27 1 6 ILE H 1 6 ILE HB 2.400 . 2.900 2.846 2.619 2.934 0.034 16 0 "[ . 1 . 2]" 1
28 1 3 ASN H 1 6 ILE MG 4.000 . 6.000 4.263 2.990 4.873 . 0 0 "[ . 1 . 2]" 1
29 1 6 ILE H 1 7 SER H 4.000 . 6.000 2.130 1.951 2.460 . 0 0 "[ . 1 . 2]" 1
30 1 7 SER HA 1 8 ASN H 3.000 . 3.500 3.313 3.022 3.534 0.034 2 0 "[ . 1 . 2]" 1
31 1 7 SER H 1 7 SER QB 3.000 . 3.500 2.644 2.193 3.048 . 0 0 "[ . 1 . 2]" 1
32 1 7 SER QB 1 8 ASN H 4.000 . 6.000 3.387 2.538 3.973 . 0 0 "[ . 1 . 2]" 1
33 1 7 SER H 1 8 ASN H 4.000 . 6.000 2.049 1.911 2.360 . 0 0 "[ . 1 . 2]" 1
34 1 8 ASN HA 1 9 PRO HD3 4.000 . 5.000 2.502 2.257 2.745 . 0 0 "[ . 1 . 2]" 1
35 1 8 ASN HA 1 9 PRO HD2 4.000 . 5.000 2.065 1.953 2.385 . 0 0 "[ . 1 . 2]" 1
36 1 8 ASN H 1 8 ASN HB3 4.000 . 5.000 4.040 3.570 4.103 . 0 0 "[ . 1 . 2]" 1
37 1 8 ASN H 1 8 ASN HB2 4.000 . 6.000 3.324 3.171 3.462 . 0 0 "[ . 1 . 2]" 1
38 1 8 ASN H 1 8 ASN HD22 4.000 . 6.000 5.343 4.781 5.956 . 0 0 "[ . 1 . 2]" 1
39 1 8 ASN HA 1 10 CYS H 4.000 . 6.000 3.430 3.270 3.657 . 0 0 "[ . 1 . 2]" 1
40 1 8 ASN HB3 1 10 CYS H 4.000 . 6.000 3.207 2.696 4.335 . 0 0 "[ . 1 . 2]" 1
41 1 8 ASN H 1 9 PRO HD2 4.000 . 6.000 3.888 3.494 4.289 . 0 0 "[ . 1 . 2]" 1
42 1 9 PRO HA 1 35 TYR QD 4.000 . 6.000 5.168 4.155 5.617 . 0 0 "[ . 1 . 2]" 1
43 1 9 PRO HB3 1 10 CYS H 4.000 . 6.000 4.344 4.183 4.457 . 0 0 "[ . 1 . 2]" 1
44 1 9 PRO HB3 1 23 PHE QD 4.000 . 6.000 5.420 4.702 5.697 . 0 0 "[ . 1 . 2]" 1
45 1 9 PRO HB3 1 23 PHE HZ 4.000 . 6.000 4.163 2.244 5.163 . 0 0 "[ . 1 . 2]" 1
46 1 9 PRO HB2 1 10 CYS H 4.000 . 6.000 3.656 3.013 4.018 . 0 0 "[ . 1 . 2]" 1
47 1 9 PRO HB2 1 23 PHE QE 4.000 . 6.000 3.631 1.998 4.780 . 0 0 "[ . 1 . 2]" 1
48 1 9 PRO HB2 1 23 PHE HZ 4.000 . 6.000 4.215 2.861 4.943 . 0 0 "[ . 1 . 2]" 1
49 1 9 PRO HD3 1 23 PHE QD 4.000 . 6.000 5.329 4.273 5.646 . 0 0 "[ . 1 . 2]" 1
50 1 9 PRO HG3 1 10 CYS H 4.000 . 6.000 4.300 3.889 4.725 . 0 0 "[ . 1 . 2]" 1
51 1 9 PRO HG3 1 35 TYR QD 4.000 . 6.000 5.091 3.976 5.559 . 0 0 "[ . 1 . 2]" 1
52 1 9 PRO HG3 1 35 TYR QE 4.000 . 6.000 3.848 2.946 4.699 . 0 0 "[ . 1 . 2]" 1
53 1 9 PRO HG2 1 23 PHE HZ 4.000 . 6.000 3.077 2.266 4.392 . 0 0 "[ . 1 . 2]" 1
54 1 9 PRO HG2 1 35 TYR QD 4.000 . 5.000 3.916 2.920 4.595 . 0 0 "[ . 1 . 2]" 1
55 1 9 PRO HA 1 10 CYS H 4.000 . 6.000 3.435 3.316 3.494 . 0 0 "[ . 1 . 2]" 1
56 1 9 PRO HB3 1 35 TYR QD 4.000 . 6.000 4.984 3.686 5.622 . 0 0 "[ . 1 . 2]" 1
57 1 9 PRO HB3 1 35 TYR QE 4.000 . 6.000 3.924 2.851 4.710 . 0 0 "[ . 1 . 2]" 1
58 1 9 PRO HB2 1 35 TYR QD 4.000 . 6.000 3.641 2.113 4.148 . 0 0 "[ . 1 . 2]" 1
59 1 8 ASN H 1 9 PRO HD3 4.000 . 5.000 3.227 2.662 3.604 . 0 0 "[ . 1 . 2]" 1
60 1 9 PRO HD3 1 10 CYS H 4.000 . 5.000 3.911 3.725 4.050 . 0 0 "[ . 1 . 2]" 1
61 1 9 PRO HD2 1 10 CYS H 4.000 . 6.000 2.760 2.469 2.971 . 0 0 "[ . 1 . 2]" 1
62 1 9 PRO HG3 1 23 PHE QD 4.000 . 6.000 3.944 3.256 4.927 . 0 0 "[ . 1 . 2]" 1
63 1 9 PRO HB2 1 35 TYR QE 4.000 . 6.000 2.975 1.984 3.594 . 0 0 "[ . 1 . 2]" 1
64 1 9 PRO HG2 1 35 TYR QE 4.000 . 6.000 3.317 2.613 4.574 . 0 0 "[ . 1 . 2]" 1
65 1 9 PRO HG2 1 10 CYS H 4.000 . 6.000 3.020 2.430 4.394 . 0 0 "[ . 1 . 2]" 1
66 1 10 CYS HA 1 11 GLN H 3.000 . 3.500 2.662 2.432 2.826 . 0 0 "[ . 1 . 2]" 1
67 1 10 CYS HA 1 11 GLN QG 4.000 . 6.000 5.008 4.368 5.370 . 0 0 "[ . 1 . 2]" 1
68 1 10 CYS HA 1 35 TYR QD 4.000 . 6.000 3.341 2.703 4.022 . 0 0 "[ . 1 . 2]" 1
69 1 10 CYS H 1 10 CYS HB3 4.000 . 5.000 3.575 3.492 3.589 . 0 0 "[ . 1 . 2]" 1
70 1 10 CYS H 1 10 CYS HB2 4.000 . 6.000 2.712 2.182 2.818 . 0 0 "[ . 1 . 2]" 1
71 1 10 CYS HB2 1 11 GLN H 4.000 . 6.000 2.971 2.631 3.491 . 0 0 "[ . 1 . 2]" 1
72 1 10 CYS HA 1 35 TYR QE 4.000 . 6.000 4.850 4.049 5.674 . 0 0 "[ . 1 . 2]" 1
73 1 10 CYS HA 1 35 TYR HB3 4.000 . 6.000 2.039 1.889 2.291 . 0 0 "[ . 1 . 2]" 1
74 1 10 CYS HA 1 35 TYR HB2 4.000 . 6.000 3.618 3.259 3.926 . 0 0 "[ . 1 . 2]" 1
75 1 10 CYS HB3 1 11 GLN H 4.000 . 6.000 2.123 1.967 2.484 . 0 0 "[ . 1 . 2]" 1
76 1 11 GLN H 1 35 TYR HB2 4.000 . 6.000 4.524 3.551 5.455 . 0 0 "[ . 1 . 2]" 1
77 1 11 GLN HA 1 11 GLN QG 3.000 . 3.500 2.168 2.007 2.468 . 0 0 "[ . 1 . 2]" 1
78 1 11 GLN HA 1 12 ASN H 3.000 . 3.500 3.544 3.533 3.551 0.051 5 0 "[ . 1 . 2]" 1
79 1 11 GLN HB3 1 12 ASN HD22 4.000 . 6.000 4.613 3.013 5.557 . 0 0 "[ . 1 . 2]" 1
80 1 11 GLN H 1 11 GLN HB3 4.000 . 6.000 3.186 2.943 3.556 . 0 0 "[ . 1 . 2]" 1
81 1 11 GLN HB2 1 37 GLU HA 4.000 . 6.000 4.497 4.056 4.916 . 0 0 "[ . 1 . 2]" 1
82 1 11 GLN H 1 11 GLN QG 4.000 . 6.000 3.929 3.709 4.145 . 0 0 "[ . 1 . 2]" 1
83 1 11 GLN QG 1 12 ASN H 4.000 . 6.000 4.346 4.160 4.559 . 0 0 "[ . 1 . 2]" 1
84 1 11 GLN QG 1 35 TYR HB3 4.000 . 6.000 4.650 3.553 5.372 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLN HB2 1 12 ASN HD21 4.000 . 6.000 5.388 4.090 6.003 0.003 13 0 "[ . 1 . 2]" 1
86 1 11 GLN HB3 1 12 ASN H 4.000 . 5.000 2.602 2.182 3.091 . 0 0 "[ . 1 . 2]" 1
87 1 10 CYS H 1 11 GLN H 4.000 . 6.000 4.549 4.472 4.666 . 0 0 "[ . 1 . 2]" 1
88 1 11 GLN HB3 1 13 ASP H 4.000 . 6.000 5.961 5.695 6.124 0.124 4 0 "[ . 1 . 2]" 1
89 1 12 ASN H 1 12 ASN HD21 4.000 . 6.000 3.547 1.996 4.279 . 0 0 "[ . 1 . 2]" 1
90 1 12 ASN H 1 12 ASN HD22 4.000 . 6.000 4.259 3.185 5.163 . 0 0 "[ . 1 . 2]" 1
91 1 12 ASN HB3 1 31 TYR QD 4.000 . 6.000 4.663 3.560 5.676 . 0 0 "[ . 1 . 2]" 1
92 1 12 ASN HB3 1 31 TYR QE 4.000 . 6.000 4.170 3.066 5.244 . 0 0 "[ . 1 . 2]" 1
93 1 12 ASN HB2 1 31 TYR QD 4.000 . 6.000 4.220 3.236 5.666 . 0 0 "[ . 1 . 2]" 1
94 1 12 ASN HB2 1 31 TYR QE 4.000 . 6.000 4.300 3.332 5.155 . 0 0 "[ . 1 . 2]" 1
95 1 12 ASN HA 1 13 ASP H 4.000 . 5.000 3.293 2.711 3.528 . 0 0 "[ . 1 . 2]" 1
96 1 12 ASN H 1 12 ASN HB3 4.000 . 5.000 3.370 2.646 3.649 . 0 0 "[ . 1 . 2]" 1
97 1 12 ASN HB3 1 12 ASN HD22 4.000 . 5.000 3.742 3.444 4.029 . 0 0 "[ . 1 . 2]" 1
98 1 12 ASN H 1 12 ASN HB2 4.000 . 6.000 2.682 2.186 3.647 . 0 0 "[ . 1 . 2]" 1
99 1 12 ASN HB2 1 12 ASN HD22 4.000 . 5.000 3.582 3.433 4.065 . 0 0 "[ . 1 . 2]" 1
100 1 12 ASN HD21 1 31 TYR QE 4.000 . 6.000 3.525 2.163 5.272 . 0 0 "[ . 1 . 2]" 1
101 1 12 ASN H 1 13 ASP H 4.000 . 6.000 3.598 3.055 4.393 . 0 0 "[ . 1 . 2]" 1
102 1 12 ASN HB3 1 13 ASP H 4.000 . 6.000 2.367 1.917 3.490 . 0 0 "[ . 1 . 2]" 1
103 1 13 ASP HA 1 14 ALA H 4.000 . 6.000 2.778 2.553 2.963 . 0 0 "[ . 1 . 2]" 1
104 1 14 ALA HA 1 15 THR H 2.400 . 2.900 2.421 2.259 2.598 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS HB3 1 14 ALA MB 4.000 . 5.000 2.035 1.923 3.146 . 0 0 "[ . 1 . 2]" 1
106 1 14 ALA H 1 14 ALA MB 3.000 . 3.500 2.156 2.066 2.271 . 0 0 "[ . 1 . 2]" 1
107 1 14 ALA MB 1 15 THR H 3.000 . 3.500 2.383 1.988 2.757 . 0 0 "[ . 1 . 2]" 1
108 1 14 ALA MB 1 36 CYS HB3 4.000 . 5.000 3.000 2.081 3.779 . 0 0 "[ . 1 . 2]" 1
109 1 14 ALA MB 1 36 CYS HB2 4.000 . 6.000 3.043 2.543 4.097 . 0 0 "[ . 1 . 2]" 1
110 1 8 ASN HD21 1 14 ALA HA 4.000 . 6.000 5.805 5.374 6.005 0.005 8 0 "[ . 1 . 2]" 1
111 1 10 CYS H 1 14 ALA H 4.000 . 6.000 5.803 5.468 6.011 0.011 16 0 "[ . 1 . 2]" 1
112 1 14 ALA H 1 27 CYS HB2 4.000 . 6.000 5.905 5.139 6.028 0.028 16 0 "[ . 1 . 2]" 1
113 1 10 CYS HB2 1 14 ALA MB 4.000 . 5.000 2.935 2.397 3.268 . 0 0 "[ . 1 . 2]" 1
114 1 15 THR HA 1 16 CYS H 3.000 . 3.500 2.451 2.207 2.776 . 0 0 "[ . 1 . 2]" 1
115 1 15 THR H 1 15 THR HB 3.000 . 3.500 2.858 2.648 3.343 . 0 0 "[ . 1 . 2]" 1
116 1 15 THR HB 1 26 ILE H 4.000 . 6.000 3.414 2.520 4.029 . 0 0 "[ . 1 . 2]" 1
117 1 8 ASN HD21 1 16 CYS HB3 4.000 . 6.000 4.659 3.307 5.893 . 0 0 "[ . 1 . 2]" 1
118 1 16 CYS H 1 16 CYS HB2 4.000 . 5.000 3.222 2.210 3.715 . 0 0 "[ . 1 . 2]" 1
119 1 16 CYS H 1 16 CYS HB3 4.000 . 6.000 2.807 2.497 3.305 . 0 0 "[ . 1 . 2]" 1
120 1 17 LEU H 1 18 ASP H 4.000 . 6.000 3.480 3.110 3.788 . 0 0 "[ . 1 . 2]" 1
121 1 17 LEU H 1 23 PHE QE 4.000 . 6.000 3.814 1.942 5.527 . 0 0 "[ . 1 . 2]" 1
122 1 16 CYS HA 1 17 LEU H 3.000 . 3.500 2.235 2.139 2.347 . 0 0 "[ . 1 . 2]" 1
123 1 16 CYS HB3 1 17 LEU H 4.000 . 6.000 3.919 3.605 4.166 . 0 0 "[ . 1 . 2]" 1
124 1 17 LEU H 1 17 LEU HB3 4.000 . 5.000 3.118 2.819 3.573 . 0 0 "[ . 1 . 2]" 1
125 1 17 LEU H 1 17 LEU HG 4.000 . 6.000 4.714 4.346 5.164 . 0 0 "[ . 1 . 2]" 1
126 1 17 LEU H 1 24 GLN H 4.000 . 6.000 3.077 2.573 3.909 . 0 0 "[ . 1 . 2]" 1
127 1 17 LEU H 1 25 CYS HA 4.000 . 6.000 3.985 3.300 4.425 . 0 0 "[ . 1 . 2]" 1
128 1 17 LEU QB 1 18 ASP H 4.000 . 6.000 3.971 3.820 4.039 . 0 0 "[ . 1 . 2]" 1
129 1 17 LEU QB 1 24 GLN HB3 4.000 . 6.000 3.482 2.371 4.980 . 0 0 "[ . 1 . 2]" 1
130 1 18 ASP HA 1 23 PHE HB2 4.000 . 6.000 3.569 2.093 4.486 . 0 0 "[ . 1 . 2]" 1
131 1 18 ASP HA 1 23 PHE QE 4.000 . 6.000 5.207 4.458 5.776 . 0 0 "[ . 1 . 2]" 1
132 1 18 ASP HB3 1 19 GLN H 4.000 . 6.000 3.750 3.175 4.395 . 0 0 "[ . 1 . 2]" 1
133 1 18 ASP HB2 1 19 GLN H 4.000 . 6.000 3.987 2.129 4.653 . 0 0 "[ . 1 . 2]" 1
134 1 18 ASP HA 1 19 GLN H 4.000 . 6.000 2.320 2.163 2.853 . 0 0 "[ . 1 . 2]" 1
135 1 18 ASP H 1 18 ASP HB3 3.000 . 3.500 2.794 2.510 3.089 . 0 0 "[ . 1 . 2]" 1
136 1 18 ASP H 1 18 ASP HB2 3.000 . 3.500 2.901 2.574 3.588 0.088 10 0 "[ . 1 . 2]" 1
137 1 18 ASP HA 1 22 GLU HB3 4.000 . 6.000 5.383 4.289 6.022 0.022 10 0 "[ . 1 . 2]" 1
138 1 18 ASP HA 1 22 GLU QG 4.000 . 6.000 5.195 3.467 5.408 . 0 0 "[ . 1 . 2]" 1
139 1 18 ASP H 1 19 GLN HG3 4.000 . 6.000 5.426 4.892 6.004 0.004 4 0 "[ . 1 . 2]" 1
140 1 18 ASP HA 1 24 GLN H 4.000 . 6.000 4.011 3.363 4.346 . 0 0 "[ . 1 . 2]" 1
141 1 5 CYS H 1 18 ASP HB3 4.000 . 6.000 5.576 4.763 6.006 0.006 4 0 "[ . 1 . 2]" 1
142 1 18 ASP H 1 19 GLN H 4.000 . 6.000 4.356 2.862 4.586 . 0 0 "[ . 1 . 2]" 1
143 1 19 GLN HA 1 19 GLN HG2 4.000 . 5.000 2.895 2.198 3.985 . 0 0 "[ . 1 . 2]" 1
144 1 19 GLN HA 1 19 GLN HG3 4.000 . 5.000 2.838 2.076 3.794 . 0 0 "[ . 1 . 2]" 1
145 1 19 GLN HA 1 20 ILE H 4.000 . 5.000 3.502 2.918 3.574 . 0 0 "[ . 1 . 2]" 1
146 1 19 GLN QB 1 20 ILE H 4.000 . 6.000 2.384 1.958 4.021 . 0 0 "[ . 1 . 2]" 1
147 1 19 GLN H 1 19 GLN HG3 4.000 . 6.000 3.800 2.132 4.839 . 0 0 "[ . 1 . 2]" 1
148 1 19 GLN HE22 1 19 GLN HG3 4.000 . 6.000 3.772 3.439 4.100 . 0 0 "[ . 1 . 2]" 1
149 1 19 GLN HG3 1 20 ILE H 4.000 . 6.000 4.383 1.962 5.146 . 0 0 "[ . 1 . 2]" 1
150 1 20 ILE H 1 21 GLY HA3 4.000 . 5.000 4.667 4.194 5.005 0.005 2 0 "[ . 1 . 2]" 1
151 1 20 ILE H 1 20 ILE HG12 4.000 . 6.000 3.856 2.319 5.095 . 0 0 "[ . 1 . 2]" 1
152 1 20 ILE HA 1 21 GLY H 4.000 . 5.000 3.020 2.318 3.573 . 0 0 "[ . 1 . 2]" 1
153 1 20 ILE H 1 20 ILE HB 4.000 . 5.000 3.381 2.802 3.912 . 0 0 "[ . 1 . 2]" 1
154 1 21 GLY HA3 1 22 GLU H 4.000 . 6.000 3.048 2.583 3.533 . 0 0 "[ . 1 . 2]" 1
155 1 21 GLY H 1 22 GLU H 4.000 . 6.000 2.573 1.881 3.607 . 0 0 "[ . 1 . 2]" 1
156 1 22 GLU H 1 22 GLU QG 4.000 . 6.000 3.879 2.316 4.211 . 0 0 "[ . 1 . 2]" 1
157 1 22 GLU HA 1 23 PHE H 2.400 . 2.900 2.290 2.135 2.430 . 0 0 "[ . 1 . 2]" 1
158 1 22 GLU H 1 22 GLU HB3 4.000 . 6.000 2.730 2.410 3.732 . 0 0 "[ . 1 . 2]" 1
159 1 22 GLU HB3 1 23 PHE H 4.000 . 6.000 3.967 3.603 4.474 . 0 0 "[ . 1 . 2]" 1
160 1 22 GLU QG 1 23 PHE H 4.000 . 6.000 2.572 1.878 4.604 . 0 0 "[ . 1 . 2]" 1
161 1 19 GLN H 1 22 GLU H 4.000 . 6.000 3.833 2.713 6.010 0.010 14 0 "[ . 1 . 2]" 1
162 1 22 GLU H 1 23 PHE H 4.000 . 6.000 4.299 3.332 4.587 . 0 0 "[ . 1 . 2]" 1
163 1 23 PHE HA 1 23 PHE QE 4.000 . 6.000 4.922 4.196 5.632 . 0 0 "[ . 1 . 2]" 1
164 1 23 PHE HB3 1 23 PHE QE 4.000 . 5.000 4.419 4.350 4.466 . 0 0 "[ . 1 . 2]" 1
165 1 23 PHE HB2 1 24 GLN H 4.000 . 6.000 3.530 1.938 4.363 . 0 0 "[ . 1 . 2]" 1
166 1 23 PHE QE 1 24 GLN H 4.000 . 6.000 4.330 3.666 5.225 . 0 0 "[ . 1 . 2]" 1
167 1 23 PHE HB3 1 24 GLN H 4.000 . 6.000 3.832 3.423 4.204 . 0 0 "[ . 1 . 2]" 1
168 1 23 PHE QE 1 24 GLN HA 4.000 . 6.000 4.521 3.898 5.477 . 0 0 "[ . 1 . 2]" 1
169 1 23 PHE H 1 23 PHE QD 4.000 . 6.000 3.911 2.119 4.383 . 0 0 "[ . 1 . 2]" 1
170 1 19 GLN H 1 23 PHE HA 4.000 . 6.000 4.208 3.501 4.760 . 0 0 "[ . 1 . 2]" 1
171 1 23 PHE HA 1 23 PHE QD 4.000 . 6.000 3.190 1.828 3.720 . 0 0 "[ . 1 . 2]" 1
172 1 23 PHE HA 1 24 GLN H 3.000 . 3.500 2.321 2.144 2.642 . 0 0 "[ . 1 . 2]" 1
173 1 23 PHE H 1 23 PHE HB3 4.000 . 6.000 2.956 2.415 3.556 . 0 0 "[ . 1 . 2]" 1
174 1 23 PHE H 1 23 PHE HB2 4.000 . 6.000 3.236 2.397 3.984 . 0 0 "[ . 1 . 2]" 1
175 1 19 GLN H 1 23 PHE HB2 4.000 . 6.000 5.106 4.499 6.044 0.044 17 0 "[ . 1 . 2]" 1
176 1 23 PHE H 1 24 GLN H 4.000 . 6.000 4.398 4.220 4.577 . 0 0 "[ . 1 . 2]" 1
177 1 17 LEU HB3 1 24 GLN H 4.000 . 6.000 2.840 2.137 3.649 . 0 0 "[ . 1 . 2]" 1
178 1 23 PHE QD 1 24 GLN H 4.000 . 6.000 2.841 2.269 3.271 . 0 0 "[ . 1 . 2]" 1
179 1 23 PHE QD 1 24 GLN HA 4.000 . 6.000 3.169 2.736 4.454 . 0 0 "[ . 1 . 2]" 1
180 1 24 GLN H 1 24 GLN HB3 4.000 . 6.000 3.399 2.901 3.861 . 0 0 "[ . 1 . 2]" 1
181 1 24 GLN H 1 24 GLN HB2 4.000 . 6.000 2.987 2.720 3.900 . 0 0 "[ . 1 . 2]" 1
182 1 24 GLN HA 1 25 CYS H 2.400 . 2.900 2.213 2.162 2.343 . 0 0 "[ . 1 . 2]" 1
183 1 24 GLN H 1 25 CYS H 4.000 . 6.000 4.286 4.191 4.402 . 0 0 "[ . 1 . 2]" 1
184 1 25 CYS HB2 1 36 CYS H 4.000 . 6.000 4.368 3.822 6.012 0.012 4 0 "[ . 1 . 2]" 1
185 1 23 PHE QD 1 25 CYS H 4.000 . 6.000 4.187 3.673 5.571 . 0 0 "[ . 1 . 2]" 1
186 1 24 GLN HB3 1 25 CYS H 4.000 . 6.000 3.461 2.557 3.986 . 0 0 "[ . 1 . 2]" 1
187 1 24 GLN HB2 1 25 CYS H 4.000 . 6.000 4.156 2.968 4.419 . 0 0 "[ . 1 . 2]" 1
188 1 25 CYS HA 1 26 ILE H 3.000 . 3.500 2.185 2.148 2.333 . 0 0 "[ . 1 . 2]" 1
189 1 25 CYS H 1 25 CYS HB3 4.000 . 6.000 3.548 3.492 3.722 . 0 0 "[ . 1 . 2]" 1
190 1 25 CYS H 1 25 CYS HB2 4.000 . 6.000 2.315 2.216 2.893 . 0 0 "[ . 1 . 2]" 1
191 1 14 ALA MB 1 26 ILE H 4.000 . 6.000 2.681 2.215 3.089 . 0 0 "[ . 1 . 2]" 1
192 1 15 THR H 1 26 ILE H 4.000 . 6.000 2.505 1.981 2.920 . 0 0 "[ . 1 . 2]" 1
193 1 26 ILE H 1 26 ILE HB 4.000 . 6.000 2.625 2.526 2.653 . 0 0 "[ . 1 . 2]" 1
194 1 26 ILE H 1 26 ILE MD 4.000 . 6.000 3.231 2.062 3.386 . 0 0 "[ . 1 . 2]" 1
195 1 26 ILE H 1 26 ILE HG13 4.000 . 6.000 3.739 3.680 3.822 . 0 0 "[ . 1 . 2]" 1
196 1 26 ILE H 1 26 ILE HG12 4.000 . 6.000 2.346 2.191 4.034 . 0 0 "[ . 1 . 2]" 1
197 1 26 ILE HA 1 26 ILE MD 3.000 . 3.500 2.114 1.967 2.817 . 0 0 "[ . 1 . 2]" 1
198 1 26 ILE HA 1 26 ILE HG12 4.000 . 6.000 3.197 3.129 3.690 . 0 0 "[ . 1 . 2]" 1
199 1 26 ILE HA 1 26 ILE MG 2.400 . 2.900 2.304 2.193 2.374 . 0 0 "[ . 1 . 2]" 1
200 1 15 THR HB 1 26 ILE HB 3.000 . 3.500 2.743 2.010 3.506 0.006 1 0 "[ . 1 . 2]" 1
201 1 26 ILE MG 1 27 CYS H 3.000 . 3.500 2.666 2.490 2.778 . 0 0 "[ . 1 . 2]" 1
202 1 26 ILE HA 1 27 CYS H 2.400 . 2.600 2.148 2.136 2.163 . 0 0 "[ . 1 . 2]" 1
203 1 26 ILE HG12 1 27 CYS H 4.000 . 6.000 5.181 5.140 5.329 . 0 0 "[ . 1 . 2]" 1
204 1 26 ILE H 1 27 CYS H 4.000 . 6.000 4.437 4.404 4.457 . 0 0 "[ . 1 . 2]" 1
205 1 26 ILE MD 1 27 CYS H 4.000 . 6.000 3.817 3.674 4.630 . 0 0 "[ . 1 . 2]" 1
206 1 27 CYS HB3 1 31 TYR HB2 4.000 . 6.000 3.381 1.868 3.805 . 0 0 "[ . 1 . 2]" 1
207 1 27 CYS H 1 27 CYS HB3 4.000 . 6.000 3.231 3.076 3.460 . 0 0 "[ . 1 . 2]" 1
208 1 14 ALA MB 1 27 CYS HA 4.000 . 5.000 2.729 2.426 2.862 . 0 0 "[ . 1 . 2]" 1
209 1 27 CYS HA 1 28 MET H 2.400 . 2.900 2.740 2.628 2.865 . 0 0 "[ . 1 . 2]" 1
210 1 27 CYS HB3 1 28 MET H 4.000 . 5.000 3.222 1.876 3.489 . 0 0 "[ . 1 . 2]" 1
211 1 27 CYS HB3 1 31 TYR HB3 4.000 . 6.000 3.800 2.507 5.106 . 0 0 "[ . 1 . 2]" 1
212 1 27 CYS HB2 1 31 TYR QD 4.000 . 6.000 2.806 1.936 4.431 . 0 0 "[ . 1 . 2]" 1
213 1 27 CYS HA 1 31 TYR QD 4.000 . 6.000 4.565 3.620 5.620 . 0 0 "[ . 1 . 2]" 1
214 1 27 CYS HB3 1 31 TYR QD 4.000 . 6.000 3.724 2.758 4.601 . 0 0 "[ . 1 . 2]" 1
215 1 28 MET HA 1 31 TYR QD 4.000 . 6.000 4.676 3.724 5.233 . 0 0 "[ . 1 . 2]" 1
216 1 28 MET H 1 31 TYR HB2 4.000 . 6.000 3.055 2.514 3.861 . 0 0 "[ . 1 . 2]" 1
217 1 28 MET HG3 1 31 TYR QE 4.000 . 6.000 4.146 3.147 5.087 . 0 0 "[ . 1 . 2]" 1
218 1 28 MET HB3 1 31 TYR QE 4.000 . 6.000 3.081 1.956 4.022 . 0 0 "[ . 1 . 2]" 1
219 1 28 MET HB2 1 31 TYR QD 4.000 . 5.000 3.488 1.986 4.638 . 0 0 "[ . 1 . 2]" 1
220 1 28 MET HB3 1 31 TYR QD 4.000 . 6.000 3.301 1.797 4.378 . 0 0 "[ . 1 . 2]" 1
221 1 28 MET HB2 1 31 TYR QE 4.000 . 6.000 3.154 1.949 4.460 . 0 0 "[ . 1 . 2]" 1
222 1 28 MET HG2 1 31 TYR QD 4.000 . 6.000 4.815 4.030 5.706 . 0 0 "[ . 1 . 2]" 1
223 1 28 MET HG3 1 29 PRO HD3 4.000 . 6.000 5.188 3.523 6.010 0.010 3 0 "[ . 1 . 2]" 1
224 1 28 MET HG3 1 29 PRO HD2 4.000 . 6.000 3.586 2.029 4.391 . 0 0 "[ . 1 . 2]" 1
225 1 28 MET HB2 1 29 PRO HD2 4.000 . 6.000 3.966 3.511 4.317 . 0 0 "[ . 1 . 2]" 1
226 1 28 MET ME 1 29 PRO HG2 2.400 . 2.900 1.938 1.803 2.315 . 0 0 "[ . 1 . 2]" 1
227 1 28 MET ME 1 29 PRO HB3 4.000 . 5.000 4.074 3.957 4.166 . 0 0 "[ . 1 . 2]" 1
228 1 28 MET HA 1 28 MET HG3 4.000 . 5.000 3.329 2.793 3.634 . 0 0 "[ . 1 . 2]" 1
229 1 28 MET H 1 28 MET HB2 4.000 . 5.000 2.399 2.128 2.804 . 0 0 "[ . 1 . 2]" 1
230 1 28 MET H 1 28 MET HG3 4.000 . 5.000 4.308 3.653 4.674 . 0 0 "[ . 1 . 2]" 1
231 1 28 MET HA 1 29 PRO HD3 3.000 . 3.500 2.662 2.245 2.768 . 0 0 "[ . 1 . 2]" 1
232 1 28 MET HA 1 29 PRO HD2 3.000 . 3.500 1.961 1.854 2.289 . 0 0 "[ . 1 . 2]" 1
233 1 28 MET ME 1 29 PRO HA 4.000 . 6.000 4.276 3.848 4.776 . 0 0 "[ . 1 . 2]" 1
234 1 29 PRO HG2 1 30 GLY H 4.000 . 6.000 5.423 5.146 5.806 . 0 0 "[ . 1 . 2]" 1
235 1 29 PRO HA 1 30 GLY H 2.400 . 2.600 2.246 2.148 2.344 . 0 0 "[ . 1 . 2]" 1
236 1 29 PRO HA 1 30 GLY QA 4.000 . 5.000 3.912 3.900 3.929 . 0 0 "[ . 1 . 2]" 1
237 1 29 PRO HA 1 31 TYR H 4.000 . 6.000 3.806 3.448 4.105 . 0 0 "[ . 1 . 2]" 1
238 1 29 PRO HB3 1 30 GLY H 4.000 . 5.000 4.187 3.793 4.427 . 0 0 "[ . 1 . 2]" 1
239 1 30 GLY HA3 1 31 TYR H 4.000 . 6.000 3.106 2.957 3.228 . 0 0 "[ . 1 . 2]" 1
240 1 30 GLY HA2 1 31 TYR H 4.000 . 6.000 3.415 3.335 3.496 . 0 0 "[ . 1 . 2]" 1
241 1 30 GLY H 1 31 TYR H 3.000 . 3.500 2.096 1.933 2.433 . 0 0 "[ . 1 . 2]" 1
242 1 30 GLY H 1 31 TYR HB3 4.000 . 6.000 5.580 5.375 5.955 . 0 0 "[ . 1 . 2]" 1
243 1 30 GLY H 1 31 TYR HB2 4.000 . 6.000 4.256 4.003 4.570 . 0 0 "[ . 1 . 2]" 1
244 1 31 TYR HB3 1 31 TYR QD 3.000 . 3.500 2.509 2.275 2.773 . 0 0 "[ . 1 . 2]" 1
245 1 31 TYR HB2 1 31 TYR QD 3.000 . 3.500 2.522 2.273 2.725 . 0 0 "[ . 1 . 2]" 1
246 1 31 TYR H 1 31 TYR QE 4.000 . 6.000 4.687 4.203 5.102 . 0 0 "[ . 1 . 2]" 1
247 1 31 TYR HA 1 31 TYR QD 3.000 . 3.500 2.547 1.914 3.104 . 0 0 "[ . 1 . 2]" 1
248 1 31 TYR HA 1 32 GLU H 3.000 . 3.500 2.192 2.151 2.385 . 0 0 "[ . 1 . 2]" 1
249 1 31 TYR H 1 31 TYR HB2 4.000 . 6.000 2.391 2.263 2.775 . 0 0 "[ . 1 . 2]" 1
250 1 12 ASN HD21 1 31 TYR QD 4.000 . 5.000 2.968 1.975 4.547 . 0 0 "[ . 1 . 2]" 1
251 1 12 ASN HD22 1 31 TYR QD 4.000 . 6.000 3.497 1.994 4.949 . 0 0 "[ . 1 . 2]" 1
252 1 28 MET H 1 31 TYR QD 4.000 . 6.000 2.741 1.934 3.742 . 0 0 "[ . 1 . 2]" 1
253 1 31 TYR H 1 31 TYR QD 4.000 . 6.000 2.738 2.029 3.489 . 0 0 "[ . 1 . 2]" 1
254 1 12 ASN HD22 1 31 TYR QE 4.000 . 6.000 3.841 2.540 5.158 . 0 0 "[ . 1 . 2]" 1
255 1 31 TYR HB3 1 32 GLU H 4.000 . 6.000 3.756 3.412 4.202 . 0 0 "[ . 1 . 2]" 1
256 1 28 MET H 1 31 TYR QE 4.000 . 6.000 3.829 2.976 4.596 . 0 0 "[ . 1 . 2]" 1
257 1 32 GLU H 1 32 GLU QG 4.000 . 6.000 3.312 1.972 4.131 . 0 0 "[ . 1 . 2]" 1
258 1 32 GLU H 1 38 ILE H 4.000 . 6.000 3.001 2.171 4.314 . 0 0 "[ . 1 . 2]" 1
259 1 31 TYR HB2 1 32 GLU H 4.000 . 6.000 4.437 4.249 4.550 . 0 0 "[ . 1 . 2]" 1
260 1 31 TYR QD 1 32 GLU H 4.000 . 6.000 4.368 3.816 4.788 . 0 0 "[ . 1 . 2]" 1
261 1 32 GLU H 1 32 GLU HB3 4.000 . 6.000 3.244 2.697 3.733 . 0 0 "[ . 1 . 2]" 1
262 1 32 GLU H 1 32 GLU HB2 4.000 . 6.000 2.541 2.167 3.767 . 0 0 "[ . 1 . 2]" 1
263 1 32 GLU H 1 38 ILE HB 4.000 . 6.000 2.746 1.985 3.927 . 0 0 "[ . 1 . 2]" 1
264 1 32 GLU HA 1 33 GLY H 3.000 . 3.500 2.686 2.585 2.781 . 0 0 "[ . 1 . 2]" 1
265 1 32 GLU HB3 1 33 GLY H 4.000 . 6.000 2.370 1.950 3.542 . 0 0 "[ . 1 . 2]" 1
266 1 32 GLU HB2 1 33 GLY H 4.000 . 5.000 3.254 1.952 3.765 . 0 0 "[ . 1 . 2]" 1
267 1 33 GLY HA3 1 35 TYR H 4.000 . 6.000 3.502 3.402 3.972 . 0 0 "[ . 1 . 2]" 1
268 1 33 GLY HA3 1 36 CYS H 4.000 . 6.000 3.564 3.383 4.101 . 0 0 "[ . 1 . 2]" 1
269 1 33 GLY HA2 1 34 VAL H 4.000 . 6.000 2.771 2.514 3.302 . 0 0 "[ . 1 . 2]" 1
270 1 32 GLU QG 1 33 GLY H 4.000 . 5.000 2.877 1.980 4.005 . 0 0 "[ . 1 . 2]" 1
271 1 33 GLY HA2 1 36 CYS H 4.000 . 6.000 4.888 4.754 5.607 . 0 0 "[ . 1 . 2]" 1
272 1 33 GLY HA3 1 38 ILE H 4.000 . 6.000 4.164 3.634 4.631 . 0 0 "[ . 1 . 2]" 1
273 1 33 GLY HA2 1 34 VAL HB 4.000 . 6.000 5.948 5.814 6.033 0.033 6 0 "[ . 1 . 2]" 1
274 1 33 GLY HA3 1 38 ILE HB 4.000 . 6.000 3.498 2.578 4.111 . 0 0 "[ . 1 . 2]" 1
275 1 33 GLY HA3 1 38 ILE HG13 4.000 . 6.000 3.046 2.213 4.313 . 0 0 "[ . 1 . 2]" 1
276 1 34 VAL H 1 35 TYR QD 4.000 . 6.000 5.392 4.184 5.627 . 0 0 "[ . 1 . 2]" 1
277 1 34 VAL HA 1 36 CYS H 4.000 . 6.000 4.196 3.994 4.456 . 0 0 "[ . 1 . 2]" 1
278 1 33 GLY H 1 34 VAL H 4.000 . 6.000 4.489 4.248 4.553 . 0 0 "[ . 1 . 2]" 1
279 1 34 VAL H 1 34 VAL HB 4.000 . 5.000 3.662 3.630 3.820 . 0 0 "[ . 1 . 2]" 1
280 1 34 VAL H 1 35 TYR H 4.000 . 6.000 2.241 1.980 2.321 . 0 0 "[ . 1 . 2]" 1
281 1 34 VAL HA 1 35 TYR H 4.000 . 6.000 3.499 3.481 3.554 . 0 0 "[ . 1 . 2]" 1
282 1 34 VAL H 1 34 VAL MG2 2.400 . 2.900 1.975 1.925 2.123 . 0 0 "[ . 1 . 2]" 1
283 1 34 VAL H 1 34 VAL MG1 4.000 . 6.000 2.621 2.457 3.205 . 0 0 "[ . 1 . 2]" 1
284 1 34 VAL MG2 1 35 TYR QE 4.000 . 6.000 4.008 3.396 4.279 . 0 0 "[ . 1 . 2]" 1
285 1 34 VAL H 1 36 CYS H 4.000 . 6.000 3.693 2.918 4.164 . 0 0 "[ . 1 . 2]" 1
286 1 25 CYS HB2 1 35 TYR HA 4.000 . 6.000 2.796 2.181 4.893 . 0 0 "[ . 1 . 2]" 1
287 1 35 TYR HA 1 35 TYR QE 4.000 . 6.000 4.178 4.109 4.544 . 0 0 "[ . 1 . 2]" 1
288 1 35 TYR HB3 1 36 CYS H 4.000 . 6.000 4.321 4.278 4.393 . 0 0 "[ . 1 . 2]" 1
289 1 10 CYS H 1 35 TYR QD 4.000 . 6.000 4.706 3.829 5.227 . 0 0 "[ . 1 . 2]" 1
290 1 35 TYR H 1 35 TYR QD 4.000 . 5.000 3.918 3.020 4.087 . 0 0 "[ . 1 . 2]" 1
291 1 35 TYR HA 1 35 TYR QD 2.400 . 2.900 2.032 1.804 3.004 0.104 13 0 "[ . 1 . 2]" 1
292 1 35 TYR H 1 35 TYR HB3 4.000 . 6.000 3.643 3.554 3.767 . 0 0 "[ . 1 . 2]" 1
293 1 35 TYR HB3 1 35 TYR QD 3.000 . 3.500 2.716 2.283 2.774 . 0 0 "[ . 1 . 2]" 1
294 1 35 TYR H 1 35 TYR HB2 4.000 . 5.000 2.526 2.386 2.659 . 0 0 "[ . 1 . 2]" 1
295 1 35 TYR HB2 1 35 TYR QD 3.000 . 3.500 2.326 2.284 2.624 . 0 0 "[ . 1 . 2]" 1
296 1 34 VAL HB 1 35 TYR QD 4.000 . 6.000 4.380 2.394 4.752 . 0 0 "[ . 1 . 2]" 1
297 1 23 PHE HZ 1 35 TYR QE 4.000 . 6.000 4.364 2.404 4.990 . 0 0 "[ . 1 . 2]" 1
298 1 36 CYS H 1 38 ILE H 4.000 . 6.000 5.241 4.912 5.459 . 0 0 "[ . 1 . 2]" 1
299 1 11 GLN H 1 36 CYS HB3 4.000 . 6.000 5.066 2.949 5.828 . 0 0 "[ . 1 . 2]" 1
300 1 35 TYR H 1 36 CYS H 3.000 . 3.500 2.449 2.279 2.776 . 0 0 "[ . 1 . 2]" 1
301 1 36 CYS H 1 36 CYS HB3 4.000 . 6.000 3.988 2.912 4.096 . 0 0 "[ . 1 . 2]" 1
302 1 36 CYS H 1 36 CYS HB2 4.000 . 6.000 3.295 3.089 3.908 . 0 0 "[ . 1 . 2]" 1
303 1 32 GLU H 1 36 CYS HA 4.000 . 6.000 4.683 4.065 5.385 . 0 0 "[ . 1 . 2]" 1
304 1 31 TYR QD 1 37 GLU HA 4.000 . 6.000 3.633 2.814 4.523 . 0 0 "[ . 1 . 2]" 1
305 1 35 TYR HB2 1 37 GLU HB2 4.000 . 6.000 5.885 5.301 6.043 0.043 2 0 "[ . 1 . 2]" 1
306 1 35 TYR QD 1 37 GLU HG3 4.000 . 6.000 5.538 5.432 5.608 . 0 0 "[ . 1 . 2]" 1
307 1 12 ASN HD21 1 37 GLU HA 4.000 . 6.000 2.869 1.991 3.925 . 0 0 "[ . 1 . 2]" 1
308 1 12 ASN HD22 1 37 GLU HA 4.000 . 6.000 3.070 1.978 4.725 . 0 0 "[ . 1 . 2]" 1
309 1 37 GLU HA 1 37 GLU HG3 4.000 . 6.000 3.561 3.536 3.619 . 0 0 "[ . 1 . 2]" 1
310 1 37 GLU HA 1 37 GLU HG2 4.000 . 6.000 4.132 4.013 4.221 . 0 0 "[ . 1 . 2]" 1
311 1 37 GLU HG2 1 38 ILE H 4.000 . 6.000 5.475 5.214 5.631 . 0 0 "[ . 1 . 2]" 1
312 1 37 GLU HB2 1 38 ILE H 4.000 . 6.000 4.403 4.376 4.453 . 0 0 "[ . 1 . 2]" 1
313 1 31 TYR QE 1 37 GLU HA 4.000 . 6.000 4.964 4.328 5.685 . 0 0 "[ . 1 . 2]" 1
314 1 37 GLU HG3 1 38 ILE HG13 4.000 . 5.000 4.619 4.237 5.011 0.011 5 0 "[ . 1 . 2]" 1
315 1 37 GLU HG2 1 38 ILE HG13 4.000 . 6.000 5.978 5.753 6.024 0.024 8 0 "[ . 1 . 2]" 1
316 1 38 ILE H 1 38 ILE HB 3.000 . 3.500 2.833 2.615 2.955 . 0 0 "[ . 1 . 2]" 1
317 1 38 ILE HA 1 38 ILE MD 3.000 . 3.500 2.274 1.961 2.901 . 0 0 "[ . 1 . 2]" 1
318 1 38 ILE H 1 38 ILE QG 4.000 . 6.000 3.069 2.716 3.854 . 0 0 "[ . 1 . 2]" 1
319 1 33 GLY HA3 1 34 VAL H 4.000 . 6.000 2.390 2.139 2.609 . 0 0 "[ . 1 . 2]" 1
320 1 32 GLU H 1 38 ILE MD 4.000 . 6.000 4.904 4.510 5.026 . 0 0 "[ . 1 . 2]" 1
321 1 33 GLY HA2 1 38 ILE MD 4.000 . 6.000 3.703 2.804 4.702 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 82
_Distance_constraint_stats_list.Viol_total 278.560
_Distance_constraint_stats_list.Viol_max 0.894
_Distance_constraint_stats_list.Viol_rms 0.1803
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0870
_Distance_constraint_stats_list.Viol_average_violations_only 0.1699
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 15 THR 1.938 0.212 17 0 "[ . 1 . 2]"
1 17 LEU 11.990 0.894 2 10 "[*+**.* * 1 ***. - 2]"
1 24 GLN 11.990 0.894 2 10 "[*+**.* * 1 ***. - 2]"
1 26 ILE 1.938 0.212 17 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 17 LEU N 1 24 GLN O 2.800 2.400 3.300 3.239 2.909 3.327 0.027 3 0 "[ . 1 . 2]" 2
2 1 17 LEU H 1 24 GLN O 1.800 . 2.300 2.790 2.319 3.194 0.894 2 10 "[*+**.* * 1 ***. - 2]" 2
3 1 17 LEU O 1 24 GLN N 2.800 2.400 3.300 3.195 2.971 3.340 0.040 11 0 "[ . 1 . 2]" 2
4 1 17 LEU O 1 24 GLN H 1.800 . 2.300 2.366 2.088 2.556 0.256 11 0 "[ . 1 . 2]" 2
5 1 15 THR N 1 26 ILE O 2.800 2.400 3.300 3.024 2.608 3.319 0.019 17 0 "[ . 1 . 2]" 2
6 1 15 THR H 1 26 ILE O 1.800 . 2.300 2.182 1.739 2.512 0.212 17 0 "[ . 1 . 2]" 2
7 1 15 THR O 1 26 ILE N 2.800 2.400 3.300 3.158 2.664 3.316 0.016 2 0 "[ . 1 . 2]" 2
8 1 15 THR O 1 26 ILE H 1.800 . 2.300 2.245 1.701 2.431 0.131 10 0 "[ . 1 . 2]" 2
stop_
save_
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